In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/22:4(7Z,10Z,13Z,16Z)/26:2(5E,9Z))
Systematic Name
1-octatriacontanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301LCE7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1327.237140
Formula
C89H162O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
VFHCLYRNJKSFMB-KJGJNGEQSA-N
InChi (Click to copy)
InChI=1S/C89H162O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-40-41-42-43-44-45-46-47-48-49-51-53-56-58-61-64-67-70-73-76-79-82-88(91)94-85-86(95-89(92)83-80-77-74-71-68-65-62-59-54-33-30-27-24-21-18-15-12-9-6-3)84-93-87(90)81-78-75-72-69-66-63-60-57-55-52-50-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,54,57,59-60,65,68-69,72,86H,4-17,19-20,22-26,28-29,31-53,55-56,58,61-64,66-67,70-71,73-85H2,1-3H3/b21-18-,30-27-,59-54-,60-57-,68-65-,72-69+/t86-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases